8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 719104
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H28N4O3/c1-3-5-13(2)23-12-19(26-18(23)25)8-10-22(11-9-19)17(24)16-14-6-4-7-15(14)20-21-16/h13H,3-12H2,1-2H3,(H,20,21)
• InChIKey: PBNBFDJKFZVZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.947272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0987573
• LogD (pH = 7.4): 2.098761
• Log P: 2.098761
• 摩尔折射率: 98.7168 cm^3
• 极化性: 37.212315 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.23
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4